(2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)-methylamino]-5-oxopentyl]carbamoylamino]pentanedioic acid

C18H23FN4O8 — CID 135121379

IUPAC(2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)-methylamino]-5-oxopentyl]carbamoylamino]pentanedioic acid
SMILESCN(C(=O)CCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c1ccc(F)nc1
InChIInChI=1S/C18H23FN4O8/c1-23(10-5-7-13(19)20-9-10)14(24)4-2-3-11(16(27)28)21-18(31)22-12(17(29)30)6-8-15(25)26/h5,7,9,11-12H,2-4,6,8H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)/t11-,12-/m0/s1
InChIKeyUUDMXDXHNXMSOT-RYUDHWBXSA-N
MW442.40 g/mol
LogP0.42
Rot. Bonds12

About (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)-methylamino]-5-oxopentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)-methylamino]-5-oxopentyl]carbamoylamino]pentanedioic acid (PubChem CID 135121379) has the molecular formula C18H23FN4O8 and a molecular weight of 442.40 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)-methylamino]-5-oxopentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)-methylamino]-5-oxopentyl]carbamoylamino]pentanedioic acid
PubChem CID135121379
Molecular FormulaC18H23FN4O8
Molecular Weight442.40 g/mol
Exact Mass442.15
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)-methylamino]-5-oxopentyl]carbamoylamino]pentanedioic acid
SMILESCN(C(=O)CCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c1ccc(F)nc1
InChIInChI=1S/C18H23FN4O8/c1-23(10-5-7-13(19)20-9-10)14(24)4-2-3-11(16(27)28)21-18(31)22-12(17(29)30)6-8-15(25)26/h5,7,9,11-12H,2-4,6,8H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)/t11-,12-/m0/s1
InChIKeyUUDMXDXHNXMSOT-RYUDHWBXSA-N
XLogP0.42
TPSA186.23 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 50.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Piflufolastat F-18
CID 52950901
N-((((1S)-1-Carboxy-5-(((6-fluoro-3-pyridinyl)carbonyl)amino)pentyl)amino)carbonyl)-L-glutamic acid
CID 71532123
(2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
CID 135121380
(2~{S})-2-[[(2~{S})-6-[2-[(6-fluoranylpyridin-3-yl)carbonylamino]ethyl-phenyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
CID 135121381
(2S)-2-[[(1S)-1-carboxy-5-[[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]amino]-5-oxopentyl]carbamoylamino]pentanedioic acid
CID 145981270
(2S)-2-[[(1S)-1-carboxy-5-[2-[(6-fluoropyridine-3-carbonyl)amino]ethylamino]-5-oxopentyl]carbamoylamino]pentanedioic acid
CID 145986913
US10894807, ID P004
CID 71275434
US10894807, ID P133
CID 71275699
US11504368, Example 6
CID 166594600
US11504368, Example 10
CID 166594604
(5-(2-(2,6-Diamino-4-oxo-1,4-dihydropyrimidin-5-yl)acetamido)-3-fluoropicolinoyl)-L-glutamic acid
CID 146197187
US11504368, Example 1
CID 166594595

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)-methylamino]-5-oxopentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)-methylamino]-5-oxopentyl]carbamoylamino]pentanedioic acid (CID 135121379) is (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)-methylamino]-5-oxopentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)-methylamino]-5-oxopentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)-methylamino]-5-oxopentyl]carbamoylamino]pentanedioic acid is CN(C(=O)CCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c1ccc(F)nc1.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)-methylamino]-5-oxopentyl]carbamoylamino]pentanedioic acid?
The InChIKey is UUDMXDXHNXMSOT-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H23FN4O8/c1-23(10-5-7-13(19)20-9-10)14(24)4-2-3-11(16(27)28)21-18(31)22-12(17(29)30)6-8-15(25)26/h5,7,9,11-12H,2-4,6,8H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)-methylamino]-5-oxopentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)-methylamino]-5-oxopentyl]carbamoylamino]pentanedioic acid has a molecular weight of 442.40 g/mol, XLogP of 0.42, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)-methylamino]-5-oxopentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 135121379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).